MassBank Record: HB002475

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Amiloride; LC-ESI-QTOF; MS2; CE: 40 eV; R=3600; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002475
RECORD_TITLE: Amiloride; LC-ESI-QTOF; MS2; CE: 40 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Flow Injection
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Amiloride
CH$NAME: 3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN7O
CH$EXACT_MASS: 229.0479
CH$SMILES: NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
CH$LINK: CAS 2609-46-3
CH$LINK: COMPTOX DTXSID9043853
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: 6536 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xr-9400000000-ca7a51646773768335af
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0149 11014.7001953125 274.0
  54.0216 147.0 4.0
  55.0302 3624.800048828125 90.0
  56.0389 2293.199951171875 57.0
  60.057 24548.30078125 610.0
  61.9806 15603.2001953125 387.0
  63.9963 21484.5 534.0
  66.0224 15051.2001953125 374.0
  68.0253 361.1000061035156 9.0
  69.0104 398.29998779296875 10.0
  73.9799 14797.900390625 367.0
  74.9853 160.89999389648438 4.0
  75.9777 453.5 11.0
  80.0277 581.0 14.0
  82.0373 406.70001220703125 10.0
  86.0405 364.20001220703125 9.0
  88.9912 12808.2998046875 318.0
  89.9912 419.70001220703125 10.0
  90.9873 515.5 13.0
  99.4238 455.29998779296875 11.0
  100.9921 8688.400390625 216.0
  108.0435 8104.0 201.0
  109.0469 300.8999938964844 7.0
  116.0021 40230.0 999.0
  117.0001 454.6000061035156 11.0
  143.014 5347.10009765625 133.0
  171.0099 2498.39990234375 62.0
//